19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene

C54H47BN2O2 — CID 174127582

About 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene

19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene (PubChem CID 174127582) has the molecular formula C54H47BN2O2 and a molecular weight of 766.79 g/mol. Its IUPAC name is 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene.

Molecular Properties

• Compound Name: 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene
• PubChem CID: 174127582
• Molecular Formula: C54H47BN2O2
• Molecular Weight: 766.79 g/mol
• Exact Mass: 766.37
• IUPAC Name: 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)cc1
• InChI: InChI=1S/C54H47BN2O2/c1-52(2,3)30-14-18-33(19-15-30)57-43-29-47-39(34-20-16-32(54(7,8)9)27-46(34)59-47)28-38(43)35-21-22-37-48-42(24-25-45-49(48)36-12-10-11-13-44(36)58-45)56-41-23-17-31(53(4,5)6)26-40(41)55(57)50(35)51(37)56/h10-29H,1-9H3
• InChIKey: AGKXUUPCKFRSMK-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.79
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene?

The IUPAC name of 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene (CID 174127582) is 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene.

What is the SMILES notation for 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene?

The canonical SMILES for 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)cc1.

What is the InChIKey of 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene?

The InChIKey is AGKXUUPCKFRSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2O2/c1-52(2,3)30-14-18-33(19-15-30)57-43-29-47-39(34-20-16-32(54(7,8)9)27-46(34)59-47)28-38(43)35-21-22-37-48-42(24-25-45-49(48)36-12-10-11-13-44(36)58-45)56-41-23-17-31(53(4,5)6)26-40(41)55(57)50(35)51(37)56/h10-29H,1-9H3.

What are the key properties of 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene?

19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene has a molecular weight of 766.79 g/mol, XLogP of 13.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,30-ditert-butyl-23-(4-tert-butylphenyl)-10,27-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,28(33),29,31,34,37(41),38-octadecaene is sourced from PubChem (CID 174127582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).